9-methoxy-7-(6-methoxypyridin-2-yl)-4-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 851561
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: c12c(c(cc(c1)c1nc(OC)ccc1)OC)OCCN(C2)Cc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc2c(c1)CCCN2C)c1cccc(n1)OC
• InChI: InChI=1S/C27H31N3O3/c1-29-11-5-6-20-14-19(9-10-24(20)29)17-30-12-13-33-27-22(18-30)15-21(16-25(27)31-2)23-7-4-8-26(28-23)32-3/h4,7-10,14-16H,5-6,11-13,17-18H2,1-3H3
• InChIKey: FLNDKXNREAIAPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(6-methoxypyridin-2-yl)-4-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(6-methoxypyridin-2-yl)-4-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(6-methoxy-2-pyridinyl)-4-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9658866
• LogD (pH = 7.4): 4.6320424
• Log P: 4.9969387
• 摩尔折射率: 131.8939 cm^3
• 极化性: 51.570293 Å^3
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.35
• LOG S: -5.33
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 3